| General Information | |
|---|---|
| ZINC ID | ZINC000140147121 |
| Molecular Weight (Da) | 405 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(S(C)(=O)=O)cc2)on1 |
| Molecular Formula | C19N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.777 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 2.352 |
| Activity (Ki) in nM | 1148.154 |
| Polar Surface Area (PSA) | 117.96 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.57920253 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.42 |
| Ilogp | 2.51 |
| Xlogp3 | 2.01 |
| Wlogp | 3.02 |
| Mlogp | 1.25 |
| Silicos-it log p | 1.74 |
| Consensus log p | 2.1 |
| Esol log s | -3.51 |
| Esol solubility (mg/ml) | 1.24E-01 |
| Esol solubility (mol/l) | 3.06E-04 |
| Esol class | Soluble |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 3.12E-02 |
| Ali solubility (mol/l) | 7.69E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.3 |
| Silicos-it solubility (mg/ml) | 2.03E-03 |
| Silicos-it solubility (mol/l) | 5.01E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.358 |
| Logd | 1.471 |
| Logp | 1.43 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 1.78E-05 |
| Ppb | 0.8366 |
| Vdss | 0.438 |
| Fu | 0.1948 |
| Cyp1a2-inh | 0.053 |
| Cyp1a2-sub | 0.8 |
| Cyp2c19-inh | 0.262 |
| Cyp2c19-sub | 0.827 |
| Cl | 0.54 |
| T12 | 0.258 |
| H-ht | 0.981 |
| Dili | 0.992 |
| Roa | 0.824 |
| Fdamdd | 0.895 |
| Skinsen | 0.17 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.831 |
| Bcf | 0.323 |
| Igc50 | 2.597 |
| Lc50 | 3.357 |
| Lc50dm | 4.482 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.057 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.043 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.782 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.132 |
| Sr-p53 | 0.004 |
| Vol | 388.506 |
| Dense | 1.043 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.838 |
| Fsp3 | 3.688 |
| Mce-18 | 0.421 |
| Natural product-likeness | 74.111 |
| Alarm nmr | -1.074 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |